MMsINC Database Search


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MMsINC code: MMs01124825

Type: Neutral
Formula: C₂₂H₂₁FN₄O₂

SMILES:

Fc1ccc(NC(=O)CCN(C(=O)c2ncc(nc2)C)Cc2ccccc2)cc1

InChI:

InChI=1/C22H21FN4O2/c1-16-13-25-20(14-24-16)22(29)27(15-17-5-3-2-4-6-17)12-11-21(28)26-19-9-7-18(23)8-10-19/h2-10,13-14H,11-12,15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.566 kcal/mol

Physical Properties
Molecular Weight: 392.434 g/mol	logS: -3.31628	SlogP: 3.86172	Reactive groups: 0

Topological Properties
Globularity: 0.0971257	Sterimol/B1: 2.43283	Sterimol/B2: 2.53787	Sterimol/B3: 5.05935
Sterimol/B4: 10.1622	Sterimol/L: 17.4678

Surface and Volume Properties
Accessible surface: 668.099	Positive charged surface: 411.713	Negative charged surface: 256.386	Volume: 371.375
Hydrophobic surface: 587.214	Hydrophilic surface: 80.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.